GROMACS version: 2025.2
GROMACS modification: Yes/No
Is this possible that we can perform a NVT/NPT run of 1ns and uplift MD run to 100ns/200ns or more ?
Please help if anybody can guide me about this, which may minimise my resource usage.
I don’t understand what you mean with “uplift”.
Dear Sir,
It’s like you can set NVT/NPT for 1ns and then change the number of steps in the final MD run to 100ns, or it’s like work as a partition .cpt file for every 25ns.
I don’t understand both halves of your sentence.
Do you want to run NVT or NPT or first NVT and then NPT? If the latter, then you need to do a (short) NVT run first and then modify the mdp file to change to NPT, run grompp and mdrun again.
First NVT and then NPT for a smaller time (1-10 ns), and then modify the MD run file for 100ns. Is this possible ?
I still don’t understand your question. This is what many people do, by running grompp and mdrun three times.